title: Energetics of diatomic transition metal sulfides ScS to FeS with diffusion quantum Monte Carlo.
abstract: The diatomic transition metal sulfides ScS to FeS are investigated by means of diffusion quantum Monte Carlo (DMC). New soft pseudopotentials are compared to the standard Stuttgart pseudopotentials in terms of efficiency. The DMC results obtained for the dissociation energies with both kinds of pseudopotentials are compared with previous results from other groups. DMC shows a higher overall accuracy than both B3LYP and CCSD(T). Furthermore, ionization energies are calculated with bond lengths optimized at the BP86 and DMC level of theory and compared to previous B3LYP results.
authors.affiliation: Institut für Physikalische Chemie, RWTH Aachen University, Landoltweg 2, 52223 Aachen, Germany.
authors.forename: René
authors.initials: R
authors.lastname: Petz
authors.forename: Arne
authors.initials: A
authors.lastname: Lüchow